haqchem.h

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#ifndef HAQCHEM_H
#define HAQCHEM_H

class HaLocOrb;
class HaAtBasDB;
class HaAtomOrbDB;
class HaPseudoPotDB;
class HaField3D;

class InternalBasis;

#include "gaufile.h"
#include "haatombasis.h"
#include "halocorb.h"
#include "haatgroup.h"
#include "command.h"
#include "hacompmod.h"

typedef vector<HaAtomBasis> AtBasisType;
typedef vector<HaLocOrb>    LocOrbType;

enum WaveFunType{ HARTREE_FOCK, NDO, MP2, DFT_BLYP3 };

const int INT_ENGINE_GAUSS = 0;
const int INT_ENGINE_IPACK = 1;

class HaQCMod: public HaCompMod
{
        friend class HaGaussian;
        friend class QChemParDlg;

public:

        HaQCMod(HaMolSet* new_phost_mset);
        ~HaQCMod();

        void SetStdParams();
        
        bool operator==(const HaQCMod& rhs) const;
        bool operator <(const HaQCMod& rhs) const;

        bool Print_info(ostream &sout, const int level) const;

// Atoms Related functions:

        int  GetNumCnt() const;                 
        bool GetCntCoord(HaMat_double& coord);  
        bool GetCntCharges(HaVec_double& charges) const; 

// Molecule Electronic Wave function manipulation functions: 

        void SetCharge(int NewCharge); 
    void SetMult(int NewMult);     
    int GetCharge() const;        
    int GetMult()   const;        

    int GetNelectr() const;       
    int GetNalphel() const;       
    int GetNbetel() const;        

        inline int GetNumOccMO() const { return ( this->GetNalphel()); } 
        inline int GetNumVacMO() const { return ( this->GetNumMO() - this->GetNalphel()); } 
        int GetNumMO()    const; 

        bool SetWaveFunType(HaString str_wf_type); 

// Basis set manipulation functions:

    bool InitBasis(GauFile& gfile);    
        bool InitBasis(const char* bname); 

    int FBasFunPos(const HaAtom* ref_aptr) const;      
        const HaAtom* GetAtomOfAO(const int idx_AO) const; 

//      GauBasisSet* GetCurBasisSet() { return &AtBasis; } //!< Return pointer to a current Basis Set 
    int GetNBfunc() const;        

        const char* GetBasName() const { return m_bas_name.c_str(); }  
        bool UsePseudoPot() const;    

// Local Active Orbital manipulation functions

        bool InitLocOrb(const char* setid ); 

        int GetNActiveOrb() const;           

        bool IsLocOrbFullBasis();   
    
        const HaLocOrb& GetLocOrbAO_by_idx(const int index) const; 
        const HaLocOrb* GetLocOrbByRef(const char* ref_str_ch) const; 
    int GetLocOrbIdx(const HaLocOrb* lorb); 

    int GetLocOrbIdxOfGrp(const HaString& gid , HaVec_int & ilgr ) const; 

        bool ExtractLocOrbSubMat(const HaString & gid1, const HaString & gid2,
                                 const HaMat_double & ActOrbMat, 
                                                 HaMat_double & ActOrbSubMat) const; 

        bool InsertLocOrbSubMat(const HaString & gid1, const HaString & gid2,
                                  HaMat_double & ActOrbMat, 
                                                  const HaMat_double & ActOrbSubMat) const; 

        const char* GetLocOrbSetID() const { return m_loc_orb_set_id.c_str(); }
        
        int ProjMatToLocOrb(HaMat_double& fmat_loc, const HaMat_double& fmat_full);  

//  Display related functions and data:

        bool BuildMOgrid(const HaVec_double& orb_coef, HaField3D& mo_grid); 
        bool CreateOrbContour(const HaVec_double& orb_coef, const double mo_isolvl=0.1, const int ngrid= 11);
        bool CreateMOcontour (const int imo, const double mo_isolvl=0.1, const int ngrid= 11);  int m_grid_size;

// Wave function manipulation functions:

        bool BuildFockMatFromMOs( HaMat_double& fock_matrix, double cut_ene = -100000.0); 

        static int int_engine; 

// Gaussian specific functions:

        bool InitBasOvlp();                   
    bool Init1eDens(GauFile& gfile);      
        bool InitMOs(GauFile& gfile);         
        static bool LoadGauCom_IO();          
        bool LoadGauCom_B() const;            
        bool LoadGauCom_B_2() const;          

        bool LoadDataFromFChk(const char* fname);  

        bool load_mo_flag; 

        int ProjMatToActBas(HaMat_double & fmat, HaMat_double & fmat_lb); 
        int CalcEPfromMO(HaMat_double& gm,double ene); 

        HaMat_double& GetOvlpMat();  
// Data 

        static int max_gauss_mem; 
        static void set_max_gauss_mem(int new_max_mem); 

        integer max_it_avg;    
        integer max_it_noavg;  
    int iuhf;              
        double conv_dm;        
        int nae_act;           
        int nbe_act;           
    int guess_only;        
        int set_guess_from_mos; 

public:

#ifdef USE_IPACK
        int TestIPack1(); 
        int TestIPack2();
        int TestRandomGen();
#endif
        
        static int InitIPack(); 

public:

    int PrepGauss();   
    int RunCNDO(); 
        int RunCNDO2(); 
        int RunCNDOThread(); 

    int StopCalc(); 

    int stop_calc_flag; 

        enum {CNDO_2=1,INDO_2,ZINDO_1,ZINDO_S,HUCKEL} ndo_method; 

        int FormDenMat(const HaMat_double& cmo, double* pa, int nel); 
        double ZIndoGInt(double r, double k1, double k2);
        int NDOExp(int ia , int l, int method, int ovlp, int& n, HaVec_double& cf, HaVec_double& exp);
        int CNDOInteg(int iprint,int method,int iatom,int natoms,
                                   const HaVec_integer& ian, const HaMat_double& c,
                                   double* ss, double* gamma1, double* p_gamma2, double* gamma3,
                                   const HaVec_integer& ilst_bf_at, const HaVec_integer& ifst_bf_at,
                                   HaVec_double& yy, HaVec_double& zz);

        HaMat_double ovlp_mat;
        HaMat_double MO_coef; 
        HaVec_double MOene;
        b_type gbas;
        
        WaveFunType wave_fun_type;

        GauBasisSet AtBasis;  
        vector<HaLocOrb>  ActiveOrb;

protected:
        HaString m_bas_name;
        HaString m_loc_orb_set_id;

        int charge;
        int mult;

        double m_solv_chrg;
        int m_save_solv_chrg_flag;

};


#ifdef HAQCHEM_CPP

bool   qc_db_init_flag=false;
HaPseudoPotDB pseudo_db;
HaAtBasDB bas_db;
HaAtomOrbDB ao_db;

#else

extern bool   qc_db_init_flag;
extern HaPseudoPotDB pseudo_db;
extern HaAtBasDB bas_db;
extern HaAtomOrbDB ao_db;


#endif // end if HAQCHEM_CPP


#endif // end if !defined(HAQCHEM_H) 

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